15559490
 OpenBabel05082101323D

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.1630    0.8431   -1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.9327    0.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0474    0.5652   -0.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4665    0.8200    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6676   -1.8511   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -1.1827   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.5203    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.1303   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -1.6020   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.2263    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.2389   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.3273    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.2648    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.6301    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.7011   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.9054   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.2147   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -1.0885   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    2.5578    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.4664    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -0.0099    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.1481   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -2.1923   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.9672    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -0.4691    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -0.3785   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.5555   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    1.8577    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.7075    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -2.3676    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.2488    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.5665   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    2.9678    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    2.3751    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.7080   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15559490

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
35 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00ED6B4200000001

>  <PUBCHEM_MMFF94_ENERGY>
36.3728

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15831677966391141926
12491281 212 18128268795699955257
12524768 44 18335418027502418376
13024252 1 17245294923590033270
13380535 76 18265326382025300080
15557651 10 17752486460301482700
15775835 57 18336554798114113325
16945 1 18341328903292423815
17990270 104 18341331093789204198
20511035 2 18263092174292183622
21501502 16 18412262852217958028
22344851 341 18335409132799293555
2334 1 18196931295273147145
23552423 10 18410571811929673943
23559900 14 18199754644736230430
241688 4 17979075977069803920
2748010 2 18123474035907652582
5084963 1 18041000617948662373
528886 8 18200303304156960475
63268167 104 18264210209971339553
68250623 7 18272085019702807479
7364860 26 18272932734804832280

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.41
2.23
1.04
0.62
0.32
-0.14
0.41
0.14
-0.72
-0.11
0.07
-0.18
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.501

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
